(2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile

C16H14F2N4O2 — CID 158836211

IUPAC(2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccn2nccc2c1
InChIInChI=1S/C16H14F2N4O2/c17-16(18)8-13(9-19)21(10-16)15(24)2-1-14(23)11-4-6-22-12(7-11)3-5-20-22/h3-7,13H,1-2,8,10H2/t13-/m0/s1
InChIKeyIXRCDDNUQNWYIO-ZDUSSCGKSA-N
MW332.31 g/mol
LogP2.06
Rot. Bonds4

About (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile (PubChem CID 158836211) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile
PubChem CID158836211
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name(2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccn2nccc2c1
InChIInChI=1S/C16H14F2N4O2/c17-16(18)8-13(9-19)21(10-16)15(24)2-1-14(23)11-4-6-22-12(7-11)3-5-20-22/h3-7,13H,1-2,8,10H2/t13-/m0/s1
InChIKeyIXRCDDNUQNWYIO-ZDUSSCGKSA-N
XLogP2.06
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 138683727
(2S)-4,4-difluoro-1-[4-oxo-4-(3-pyridin-4-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 159791160
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 153202401
(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 161169303
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 149311156
(2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 159550044
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrrole-3-carboxamide
CID 155754554
(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 159306314
(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 152887208
(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 160717206
(2S)-4,4-difluoro-1-[4-oxo-4-[6-[4-(2-oxopropyl)phenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 157344622

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile (CID 158836211) is (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccn2nccc2c1.
What is the InChIKey of (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile?
The InChIKey is IXRCDDNUQNWYIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c17-16(18)8-13(9-19)21(10-16)15(24)2-1-14(23)11-4-6-22-12(7-11)3-5-20-22/h3-7,13H,1-2,8,10H2/t13-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile has a molecular weight of 332.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 158836211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).